10-[2-(3-hydroxy-1-methylpyrrolidin-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

C19H20N4O3 — CID 71714727

IUPAC10-[2-(3-hydroxy-1-methylpyrrolidin-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCN1CCC(O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2CCO3)C1
InChIInChI=1S/C19H20N4O3/c1-22-7-6-19(25,12-22)5-4-13-2-3-16-14(10-13)18-21-15(17(20)24)11-23(18)8-9-26-16/h2-3,10-11,25H,6-9,12H2,1H3,(H2,20,24)
InChIKeyMJCICTUFPVTNRZ-UHFFFAOYSA-N
MW352.39 g/mol
LogP0.46
Rot. Bonds1

About 10-[2-(3-hydroxy-1-methylpyrrolidin-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

10-[2-(3-hydroxy-1-methylpyrrolidin-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 71714727) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 10-[2-(3-hydroxy-1-methylpyrrolidin-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name10-[2-(3-hydroxy-1-methylpyrrolidin-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID71714727
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name10-[2-(3-hydroxy-1-methylpyrrolidin-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCN1CCC(O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2CCO3)C1
InChIInChI=1S/C19H20N4O3/c1-22-7-6-19(25,12-22)5-4-13-2-3-16-14(10-13)18-21-15(17(20)24)11-23(18)8-9-26-16/h2-3,10-11,25H,6-9,12H2,1H3,(H2,20,24)
InChIKeyMJCICTUFPVTNRZ-UHFFFAOYSA-N
XLogP0.46
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(3-hydroxy-1-methylpyrrolidin-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 10-[2-(3-hydroxy-1-methylpyrrolidin-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 71714727) is 10-[2-(3-hydroxy-1-methylpyrrolidin-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 10-[2-(3-hydroxy-1-methylpyrrolidin-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 10-[2-(3-hydroxy-1-methylpyrrolidin-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is CN1CCC(O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)cn2CCO3)C1.
What is the InChIKey of 10-[2-(3-hydroxy-1-methylpyrrolidin-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is MJCICTUFPVTNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-22-7-6-19(25,12-22)5-4-13-2-3-16-14(10-13)18-21-15(17(20)24)11-23(18)8-9-26-16/h2-3,10-11,25H,6-9,12H2,1H3,(H2,20,24).
What are the key properties of 10-[2-(3-hydroxy-1-methylpyrrolidin-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
10-[2-(3-hydroxy-1-methylpyrrolidin-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(3-hydroxy-1-methylpyrrolidin-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 71714727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).